(2S)-1-(4-bromobutoxy)-2-methylbutane

C9H19BrO — CID 87891519

IUPAC(2S)-1-(4-bromobutoxy)-2-methylbutane
SMILESCC[C@H](C)COCCCCBr
InChIInChI=1S/C9H19BrO/c1-3-9(2)8-11-7-5-4-6-10/h9H,3-8H2,1-2H3/t9-/m0/s1
InChIKeyZZZFPSQTKBSXOZ-VIFPVBQESA-N
MW223.15 g/mol
LogP3.22
Rot. Bonds7

About (2S)-1-(4-bromobutoxy)-2-methylbutane

(2S)-1-(4-bromobutoxy)-2-methylbutane (PubChem CID 87891519) has the molecular formula C9H19BrO and a molecular weight of 223.15 g/mol. Its IUPAC name is (2S)-1-(4-bromobutoxy)-2-methylbutane.

Molecular Properties

Compound Name(2S)-1-(4-bromobutoxy)-2-methylbutane
PubChem CID87891519
Molecular FormulaC9H19BrO
Molecular Weight223.15 g/mol
Exact Mass222.06
IUPAC Name(2S)-1-(4-bromobutoxy)-2-methylbutane
SMILESCC[C@H](C)COCCCCBr
InChIInChI=1S/C9H19BrO/c1-3-9(2)8-11-7-5-4-6-10/h9H,3-8H2,1-2H3/t9-/m0/s1
InChIKeyZZZFPSQTKBSXOZ-VIFPVBQESA-N
XLogP3.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

CID 638110
CID 638110
CID 12923291
CID 12923291
CID 12923292
CID 12923292
CID 24688567
CID 24688567
CID 65011992
CID 65011992
CID 88427072
CID 88427072
CID 12923290
CID 12923290
CID 82788224
CID 82788224
CID 13587422
CID 13587422
CID 19797590
CID 19797590
CID 19979159
CID 19979159
CID 20474086
CID 20474086

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-bromobutoxy)-2-methylbutane?
The IUPAC name of (2S)-1-(4-bromobutoxy)-2-methylbutane (CID 87891519) is (2S)-1-(4-bromobutoxy)-2-methylbutane.
What is the SMILES notation for (2S)-1-(4-bromobutoxy)-2-methylbutane?
The canonical SMILES for (2S)-1-(4-bromobutoxy)-2-methylbutane is CC[C@H](C)COCCCCBr.
What is the InChIKey of (2S)-1-(4-bromobutoxy)-2-methylbutane?
The InChIKey is ZZZFPSQTKBSXOZ-VIFPVBQESA-N. The full InChI is InChI=1S/C9H19BrO/c1-3-9(2)8-11-7-5-4-6-10/h9H,3-8H2,1-2H3/t9-/m0/s1.
What are the key properties of (2S)-1-(4-bromobutoxy)-2-methylbutane?
(2S)-1-(4-bromobutoxy)-2-methylbutane has a molecular weight of 223.15 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-bromobutoxy)-2-methylbutane is sourced from PubChem (CID 87891519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).